GENERAL INFO

Title: 000252529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -597.824259099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3981 0.8586 0.6948 1.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1871 -85.6153 -82.7894 -10.6216 -4.5403 -1.5007

JOB |

Energies

Energy Value Units
SCF Done: -597.824237293 Eh
Zero-point correction 0.285453 Eh
Thermal correction to Energy 0.301191 Eh
Thermal correction to Enthalpy 0.302135 Eh
Thermal correction to Gibbs Free Energy 0.240519 Eh
Sum of electronic and zero-point Energies -597.538784 Eh
Sum of electronic and thermal Energies -597.523047 Eh
Sum of electronic and thermal Enthalpies -597.522102 Eh
Sum of electronic and thermal Free Energies -597.583718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3897 0.7577 -0.8179 1.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4301 -82.8663 -85.9269 -5.4044 10.1764 1.6891

Report data Creative Commons License
This HTML file Creative Commons License